CID 155942

Boschnaloside

Structural Information

Molecular Formula
C16H24O8
SMILES
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11-,12-,13+,14-,15+,16+/m1/s1
InChIKey
MRIFZKMKTDPBHR-XLOWEYQUSA-N
Compound name
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

102
Patents

344.14713 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.15441 176.9
[M+Na]+ 367.13635 181.8
[M-H]- 343.13985 180.1
[M+NH4]+ 362.18095 188.0
[M+K]+ 383.11029 181.0
[M+H-H2O]+ 327.14439 171.9
[M+HCOO]- 389.14533 185.9
[M+CH3COO]- 403.16098 205.2
[M+Na-2H]- 365.12180 175.1
[M]+ 344.14658 175.8
[M]- 344.14768 175.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.